Structure of PDB 1kak Chain A Binding Site BS01

Receptor Information
>1kak Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDFNP
InChIInChI=1S/C12H10F4O6P2/c13-11(14,23(17,18)19)9-3-1-7-2-4-10(6-8(7)5-9)12(15,16)24(20,21)22/h1-6H,(H2,17,18,19)(H2,20,21,22)
InChIKeyVHKBLEYUHBIBNR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(cc2c1ccc(c2)C(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O
CACTVS 3.341O[P](O)(=O)C(F)(F)c1ccc2ccc(cc2c1)C(F)(F)[P](O)(O)=O
ACDLabs 10.04FC(F)(c1cc2c(cc1)ccc(c2)C(F)(F)P(=O)(O)O)P(=O)(O)O
FormulaC12 H10 F4 O6 P2
Name{[7-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALEN-2-YL]-DIFLUORO-METHYL}-PHOSPHONIC ACID
ChEMBLCHEMBL1161221
DrugBankDB03154
ZINCZINC000002043452
PDB chain1kak Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1kak Structure of protein tyrosine phosphatase 1B in complex with inhibitors bearing two phosphotyrosine mimetics.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y46 V49 D181 F182 A217 Q262
Binding residue
(residue number reindexed from 1)		Y45 V48 D180 F181 A216 Q261
Annotation score1
Binding affinityMOAD: ic50=26uM
PDBbind-CN: -logKd/Ki=4.59,IC50=26uM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D180 C214 R220 S221 Q261
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1kak, PDBe:1kak, PDBj:1kak
PDBsum1kak
PubMed11741477
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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